GENERAL INFO

Title: 000196413
Browse item: https://iochem-bd.bsc.es:443/browse/handle/100/117985
Program: Gaussian 09 EM64L-G09RevD.01
Author: Central, ioChem-BD
Formula: C 10 H 20 N 4 O 2
Calculation type: Geometry optimization Minimum
Method(s): RPBEPBE
Temperature 298.150 K
Pressure 1.00000 atm

ATOM INFO

Atomic coordinates [Å] (optimized)

MOLECULAR INFO

Charge / Multiplicity: 0 1

Full point group
Full point group C1 NOp 1

JOB |

Energies

Energy Value Units
SCF Done: -761.558071285 Eh

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
-4.7064 -0.4533 -2.9164 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-107.4684 -85.4019 -98.0735 2.8513 1.5173 -9.1173

JOB |

Energies

Energy Value Units
SCF Done: -761.558006826 Eh
Zero-point correction 0.310421 Eh
Thermal correction to Energy 0.326642 Eh
Thermal correction to Enthalpy 0.327586 Eh
Thermal correction to Gibbs Free Energy 0.267090 Eh
Sum of electronic and zero-point Energies -761.247586 Eh
Sum of electronic and thermal Energies -761.231365 Eh
Sum of electronic and thermal Enthalpies -761.230421 Eh
Sum of electronic and thermal Free Energies -761.290917 Eh

IR spectrum

Selected frequency:

Mulliken charges

Dipole moment (Debye)

Dipole moment

X Y Z Total
1.2189 -4.5107 -3.0049 5.5553

Quadrupole moment

XX YY ZZ XY XZ YZ
-85.1600 -109.0384 -98.3532 1.0500 8.9468 2.1456

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